1-Chloro-2-methyl-propene

ID: ALA160508

Cas Number: 513-37-1

PubChem CID: 10555

Product Number: C170698, Order Now?

Max Phase: Preclinical

Molecular Formula: C4H7Cl

Molecular Weight: 90.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCl

Standard InChI:  InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3

Standard InChI Key:  KWISWUFGPUHDRY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.7875    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042    0.4250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  2  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA160508

   1-Chloro-2-methylpropene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 90.55

Molecular Weight (Monoisotopic): 90.0236

AlogP: 2.15

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: ┄

Heavy Atoms: 5

QED Weighted: 0.43

Np Likeness Score: 1.07

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays